{"database":"biostudies-other","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["61"],"submitter":["Zainab Ashimiyu-Abdusalam"],"journal":["Journal of chemical information and modeling"],"pagination":["1083-1094"],"species":["Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/MODEL2405210003"],"repository":["biostudies-other"],"additional_accession":["33629843"],"pubmed_authors":["Zainab Ashimiyu-Abdusalam","Miquel Duran-Frigola"]},"is_claimable":false,"name":"Jiménez-Luna2021 - Coloring molecules for interaction with CYP3A4","description":"<p> By combining a Message-Passing Graph Neural Network (MPGNN) and a Forward fully connected Neural Network (FNN) with an integrated gradients explainable artificial intelligence (XAI) method, the authors developed MolGrad and tested it on a number of ADME predictive tasks such as metabolism as the case for this model. MolGrad incorporates explainable features to facilitate interpretation of the predictions.  This model has been trained using a ChEMBL dataset of CYP450 3A4 inhibitors (0) and non-inhibitors (1).</p><p><normal>Model Type:</normal> Predictive machine learning model.<br><normal>Model Relevance:</normal> Probability that the molecule is metabolized by Cyp3A4.<br><normal>Model Encoded by:</normal> Miquel Duran-Frigola (Ersilia)<br><normal>Metadata Submitted in BioModels by:</normal> Zainab Ashimiyu-Abdusalam</p><p>Implementation of this model code by <a href=\"https://ersilia.io/\">Ersilia</a> is available here: <br><a href=\"https://github.com/ersilia-os/eos96ia\">https://github.com/ersilia-os/eos96ia</a></p><img src=\"https://www.ebi.ac.uk/biomodels/static-assets/images/ersilia-logo.png\" alt=\"Ersilia Logo\" width=\"150\">","dates":{"release":"2024-05-21T00:00:00Z","modification":"2025-07-14T17:02:16.761Z","creation":"2025-03-31T13:26:06.778Z"},"accession":"MODEL2405210003","cross_references":{"stato":["STATO:0000274","STATO:0000549","STATO:0000031"],"bao":["0000009","0002305"],"pubmed":["33629843"],"ncit":["NCIT:C91423","NCIT:C16484","NCIT:C16309","NCIT:C176258","NCIT:C24328","NCIT:C17429","C154407","C45329","NCIT:C19404"],"edam":["topic_3336","topic_0154","topic_3474"],"obi":["OBI_0200032"],"cheminf":["CHEMINF:000018"],"taxonomy":["9606"],"unknown":["eos96ia"]}}